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Solar power conversion: CuI hole transport layer

and Ba3NCl3 absorber enable advanced solar cell
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Cite this: RSC Adv., 2024, 14, 24066

technology boosting efficiency over 30%
Avijit Ghosh, *a Abdullah Al Hossain Newaz,b Abdullah Al Baki,c Nasser S. Awwad,d
Hala A. Ibrahium,e Mohammad Shakhawat Hossain,c Md Muminur Rahman Sonic,c
Md Saiful Islamc and Md Khaledur Rahmanc

Researchers are becoming more interested in novel barium-nitride-chloride (Ba3NCl3) hybrid perovskite
solar cells (HPSCs) due to their remarkable semiconductor properties. An electron transport layer (ETL)
built from TiO2 and a hole transport layer (HTL) made of CuI have been studied in Ba3NCl3-based single
junction photovoltaic cells in a variety of variations. Through extensive numerical analysis using SCAPS-
1D simulation software, we investigated elements such as layer thickness, defect density, doping
concentration, interface defect density, carrier concentration, generation, recombination, temperature,
Received 19th May 2024
Accepted 8th July 2024
series and shunt resistance, open circuit voltage (VOC), short circuit current (JSC), fill factor (FF), and
power conversion efficiency (PCE). The study found that the HTL CuI design reached the highest PCE at
DOI: 10.1039/d4ra03695f
30.47% with a VOC of 1.0649 V, a JSC of 38.2609 mA cm−2, and an FF of 74.78%. These findings offer
rsc.li/rsc-advances useful data and a practical plan for producing inexpensive, Ba3NCl3-based thin-film solar cells.

instability and volatility.13,14 Certain materials, such as methyl-

1. Introduction ammonium lead iodide (MAPbI3) and formamidinium lead
The development of perovskite materials for potential incor- iodide (FAPbI3),15 have disadvantages such instability in
poration into efficient solar cell technologies has resulted in ambient settings, lead toxicity, and difficulties with scaling in
signicant advancements in photovoltaics.1 In photovoltaics, large-scale manufacture. These problems impair their long-
perovskite materials have made substantial progress and are term effectiveness in real-world applications as well as their
predicted to provide high-efficiency solar cell technology commercial feasibility.
substitutes.2,3 More specically, the unique and intriguing The exceptional properties of perovskites, such as their high
structural, electrical, and optical properties of inorganic mobility of electrons and ions, changeable bandgap, and effi-
perovskites have garnered a lot of interest. Several A3MX3 (where cient absorption of light, render them ideal for a variety of uses,
a cation is indicated by A, M refers to a metal ion, and X is such as energy storage, photovoltaic electronic devices, and
a halogen anion) group perovskites have recently surfaced as catalysis.16 Scientists are interested in perovskite materials
outstanding candidates among these materials.4–8 While hybrid because they may be able to produce extremely efficient
organic–inorganic perovskite solar cells (PSCs) have minimal photovoltaic solar cells.17 Ba3NCl3 perovskite offers several
trap presence, excellent light absorption, superior mobility of advantages in solar cell performance. It exhibits better thermal
charge carriers, reduced binding energy for excitons, and an and chemical stability compared to organic–inorganic perov-
extended lifespan for charge carriers, these features signi- skites, which enhances the lifespan of solar cells. It has a suit-
cantly improve PV performance.9–12 But the main problems with able bandgap for efficient light absorption, which can be
the extensive industrial use of organic cations are their thermal optimized for improved solar energy conversion. Being lead-
free, it addresses environmental and health concerns associ-
a
Department of Electrical and Electronic Engineering, Begum Rokeya University,
ated with lead-based perovskites. It has a better absorption
Rangpur 5400, Bangladesh. E-mail: [email protected] coefficient compare to others perovskites. With an adjustable
b
Department of Mechanical Engineering, University of Bridgeport, Bridgeport, band gap (1.20 eV), exceptional compositional stability, and
Connecticut, 06604, USA thermal stability, inorganic Ba3NCl3 perovskites emerged as
c
Department of Electrical and Computer Engineering, Lamar University, Beaumont, TX a promising absorber for use in the creation of high-
77710, USA
d
performance perovskite solar cells.18 Perovskite solar cells
Department of Chemistry, Faculty of Science, King Khalid University, PO Box 9004,
have garnered a lot of interest in the last few years because of
Abha, 61413, Saudi Arabia
e
Department of Biology, Faculty of Science, King Khalid University, PO Box 9004, Abha,
their improved power conversion efficiency (PCE), which has
61413, Saudi Arabia surpassed 26%.19,20 Thus, to stabilize Ba3NCl3 in the black

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phase, several techniques like doping, decreasing grain size, 2. Device construction and
adjusting the value of tolerance factor, or modifying surface
energy are applied. In addition, the doping method—which simulation techniques
stabilizes the black phase in Ba3NCl3 by introducing the The suggested Al/FTO/TiO2/Ba3NCl3/CuI/Ni photovoltaic cells
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appropriate element ions—is frequently employed. It is possible have been modelled using the one-dimensional Solar Cell
to improve photovoltaic performance by adding benecial Capacitance Simulator (SCAPS) tool. A one-dimensional solar
element ions to the Ba3NCl3 host lattices and choosing the right cell modelling tool called SCAPS (a Solar Cell Capacitance
hole transport layer (HTL) and electron transport layer Simulator) was created at the University of Gent, Belgium's
(ETL).21,22 The VOC can be enhanced by interlayer insertion Department of Electronics and Information Systems (ELIS).
between Ba3NCl3 and the back contact by lowering the unan-
Basic equations were solved to predict and systematically assess
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ticipated level of Fermi trapping at the absorber–metal inter- both structures: Fig. 1a and b simultaneously display equations
action that inhibits carriers having bends in the band.23 By of continuity for both holes and electrons, alongside equations
utilizing a highly doped p-type semiconductor as the hole describing the electrostatic potential, all under conditions of
transport layer (HTL) at the back side of the, this pinning effect steady-state without HTL and with HTL symmetrical structures.
can be avoided.24 Therefore, by creating a p+–p junction with The layers that make up the n+–n–p–p+ structure are as follows:
a high electric eld, the absorber layer can limit the loss of a 0.05 mm thick layer of FTO; a 0.05 mm thick layer of n-type TiO2
carrier recombination at the HTL/absorber contact.25 The ETL; a 1.0 mm thick layer of Ba3NCl3 absorber; and a 0.05 mm
transmission of holes can also be enhanced by a strongly doped
thick layer of p+-type HTL CuI with Ni and Al serving as the back
HTL (p+ type) that has a little offset of valence band (VBO). and front metal electrodes. Fig. 1c and d show the energy band
Research is being done to develop an HTL between the back diagrams with and without HTL concurrently. The band align-
contact and the absorber.26,27 The goal of the research is to ment for all layers of Al/FTO/TiO2/Ba3NCl3/CuI/Ni structure is
create an HTL material, such as CuI, with improved electrical shown in Fig. 1(e). The positions of quasi-Fermi states Fn and Fp
and optical properties.28 Thus far, the only reports of improved under illumination conrm the production of electron–hole
PV performance have been of combined high-efficiency Ba3NCl3 pairs in the gadget. The offset between absorber CB and VB
absorber setups with Al/FTO/TiO2/Ba3NCl3/CuI/Ni design. conrms that electron–hole pairs have formed inside the
A new device combination featuring Al/FTO/TiO2/Ba3NCl3/
device. The difference in work function (WF) between the
CuI/Ni is utilized in this study. We obtained the highest PCE absorber and transmission layers is responsible for the offset
at 30.47%, with a VOC of 1.0649 V, a JSC of 38.2609 mA cm−2, and that is seen. Light generated at the absorber/ETL interface is
an FF of 74.78% using the Al/FTO/TiO2/Ba3NCl3/CuI/Ni struc- separated with the help of integrated voltage and related elec-
ture. These results are superior than those of other reported trical elds. The fundamental equations of one-dimensional
Ba3NCl3 based devices, which is the novelty of this work. This semiconductors were solved with the SCAPS-1D simulator in
suggested Ba3NCl3-based solar cell shows exceptional mainte- order to get the PV parameters. Numerous input and output
nance efficiency when compared to conventional thin-lm solar parameters exist in this work, including:
cells, demonstrating Ba3NCl3's appeal as a solar energy system
material while removing potential toxicity issues.
In this study, a detailed analysis and investigation of the 2.1. Efficiency
photovoltaic performance of Ba3NCl3 absorber-based double- The efficiency of solar cell materials is dened as the percentage
heterojunction solar cells with and without HTL have been of solar radiation that is transformed into electrical energy,
conducted. Analyzing the effects of many metals as front and indicating how well they can convert sunlight into electricity.
rear contacts was rst assumed to identify the least resistive Greater power output per unit area of a solar cell is indicated by
junction at the metal–semiconductor interface. The work high efficiency.
function of the materials used in the contacts is crucial because
it determines the efficiency of charge extraction and transport.
Proper alignment of the energy levels between different layers 2.2. Short circuit current
ensures minimal energy barriers for charge carriers, leading to In solar cell materials, the highest current produced when the
efficient operation of the solar cell. Aluminum (Al) has been cell is exposed to light and its terminals are shorted is known as
proposed as the optimal choice for the front contact, while the short circuit current (ISC). It is a crucial factor in deter-
nickel (Ni) has been recommended for the rear contact.29 mining the efficiency of the cell since it represents its capacity to
Subsequently, the photovoltaic (PV) acts of innovative Ba3NCl3 produce charge carriers.
absorber-based cell structures for HTL of CuI with ETL of TiO2
were computed for various working temperatures, thicknesses
of layer, densities for doping, total defect as well as interface 2.3. Open circuit voltage
defect densities, series and shunt resistance, including rate of The highest voltage that a solar cell can produce while there is
carrier generation and recombination, using SCAPS-1D simu- no current owing through the circuit is known as the open
lator soware to determine quantum efficiency (QE) and the circuit voltage (VOC) in sun cell materials. It symbolizes the
current density–voltage (J–V). potential difference between the cell's positive and negative
terminals when it is not in circuit.

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Fig. 1The Device structures (a) without HTL, (b) with HTL, energy band diagram (c) without HTL, (d) with HTL CuI, and (e) band alignment of Al/
FTO/TiO2/Ba3NCl3/CuI/Ni.

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2.4. Fill factor cells is referred to as electron and hole mobility. Improved
charge transport characteristics, which are essential for
The ratio of the actual maximum attainable power to the
effective solar cell operation, are indicated by higher
theoretical power if both current and voltage were at their
mobilities.
maximum is known as the ll factor (FF) in solar cell materials.
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It is a crucial factor in determining a solar cell's effectiveness

since it indicates the calibre of the material and construction 2.11. Interface defect density
used in the cell.
The number of aws per unit area at the junctions between
different layers in solar cell materials is known as the interface
2.5. Electron affinity defect density. These imperfections have the potential to trap
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The energy change that occurs when an electron is introduced charge carriers and lower the efficiency of the cell. It is a crucial
to a neutral atom or molecule is known as electron affinity and factor affecting the stability and overall performance of the solar
is commonly expressed in electron volts (eV) in solar cell cell.
materials. It affects how well charges are separated and trans-
ferred within the solar cell.
2.12. Defect density

2.6. Band gap The number of structural aws per unit area or volume that can
negatively impact the performance of the cell by obstructing
The energy differential between the bottom of the conduction charge carrier ow is referred to as defect density in solar cell
(free electron ow) and the top of the valence (outer electron) materials. Higher efficiency and improved overall performance
band is referred to as the band gap. of the solar cells are usually the result of lower fault levels.
The set of equations includes Poisson's equation alongside
2.7. Density of states the continuity equations for both electrons and holes, followed
The amount of electronic states that are accessible in a material by expressions for dri and diffusion dri denoted by eqn
at each energy level is described by the density of states (DOS) in (1)–(5).30,31
solar cell materials. It is essential for guring out how well  
d dj
charge carrier recombination and generation work together,
3ðxÞ ¼ q½pðxÞ
nðxÞ þ Nd þ ðxÞ
Na
ðxÞ; (1)
dx dx
which affects the solar cell's overall performance.
 
vjn vn
¼ q Rn
G þ ; (2)
2.8. Dielectric permittivity vx vt
The ability of a material to polarize in response to an electric  
eld, which affects charge separation and transport, is vjp vp
¼
q Rp
G þ ; (3)
measured by its dielectric permittivity in solar cell materials. vx vt
Dielectric permittivity inuences solar cell performance by
mp vEFP
enhancing internal electric elds, reducing charge recombi- Jp ¼ ; (4)
q vx
nation, and improving charge carrier mobility, leading to
higher efficiency. It affects the optical properties, improving
mn n vEFn
light absorption and reducing reection losses. Proper Jn ¼ ; (5)
q vx
dielectric permittivity aids in better impedance matching and
capacitance management, ensuring efficient power transfer. It
also affects band alignment and stability, optimizing energy The subsequent information has been gathered from
levels and device longevity. In essence, optimizing dielectric available sources in addition to the experiment results and
permittivity is crucial for maximizing solar cell efficiency and implemented as simulation variables: dielectric permittivity 3r,
stability. thickness of layers (nm), energy gap of bands Eg (eV), the
valence band density NV (cm−3), affinity of electron c (eV),
2.9. Acceptor and donar density density of the conduction band NC (cm−3), mobility of hole mh
(cm2 V−1 s−1), donor density ND (cm−3), mobility of electron mn
The concentration of acceptor impurities, which produce holes
(cm2 V−1 s−1), recombination coefficient (cm3 s−1), and
(positive charge carriers), usually in p-type semiconductors, is
acceptor density NA (cm−3) were taken into account. An over-
referred to as acceptor density in solar cell materials. The
view of all these simulating parameters is provided in Tables (1
concentration of donor impurities, which are typically found in
as well as 2) for the anticipated heterostructures. For TiO2 and
n-type semiconductors, that supply free electrons (negative
CuI, the authors have chosen and veried the absorption
charge carriers) is referred to as donor density.
coefficients from credible literature, ensuring future simula-
tions beyond a reasonable doubt. By using SCAPS 1D soware,
2.10. Electron and hole mobility we have added neutral type bulk defect densities in all layers to
The ease with which electrons and holes—positive charge this study. These defects are distributed throughout the
carriers—can travel through various materials used in solar volume of the absorber material. They represent intrinsic

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Table 1 Specifications for the absorber layer, FTO, ETL, and HTL layer

Parameters FTO32 TiO2 (ref. 33) Ba3NCl3 (ref. 18) CuI28

Thickness (nm) 50 50 1000 50

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Band gap, Eg (eV) 3.60 3.20 1.20 3.10

Electron affinity, c (eV) 4.5 3.9 4.0 2.1
Dielectric permittivity (relative), 3r 10 9 5.32 6.5
CB effective density of states, NC (cm−3) 2 × 1018 1 × 1019 3.96 × 1018 2.5 × 1019
VB effective density of states, NV (cm−3) 1.8 × 1019 1 × 1019 1.83 × 1019 2.5 × 1019
Electron mobility, mn (cm2 V−1 s−1) 100 200 50 100
Hole mobility, mh (cm2 V−1 s−1) 20 10 50 43.9
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Shallow uniform acceptor density, NA (cm−3) 0 0 1 × 1018 1 × 1018

Hallow uniform donor density, ND (cm−3) 1 × 1018 1 × 1017 0 0
Defect density, Nt (cm−3) 1 × 1014 1 × 1014 1 × 1012 1 × 1014

Table 2 Data for interface parameters used in the Al/FTO/TiO2/ grew as absorber thickness increased. When the length of
Ba3NCl3/CuI/Ni solar cell charge carrier diffusion and thickness of absorber layer are
equivalent, PSC performance is demonstrated to peak. It is
Parameter Ba3NCl3/TiO2 CuI/Ba3NCl3
evident from Fig. 2(a) that altering the thickness of the
Type of defect Neutral Neutral absorber layer has a major impact on the overall performance
sh (cm2) 1 × 1019 1 × 1019 of PV systems. It is clear that we operate at our best when
se (cm2) 1 × 1019 1 × 1019 Ba3NCl3 is thicker than 1000 nm. Performance does not
Total density of defect 1010 1010
signicantly increase or, in certain circumstances, decreases
Er 0.6 0.6
Working temperature 300 300 as thickness increases over ∼1000 nm. As a result, we have
(K) decided that the optimal thickness for the absorber to be
Energetic distribution Single Single 1000 nm. This led to the following results: VOC of 0.9803 and
1.0697 V, JSC of 38.2534 and 38.2609 mA cm−2, FF of 73.27 and
74.78%, and PCE of 27.48 and 30.47% for both without and
with HTL structures.
defects within the bulk of the material that affect bulk As seen in Fig. 2(b), the thickness of the ETL layer can
recombination. Whenever an experimental version of the signicantly affect the performance of PV devices. Buffer layers
proposed device is produced, the limitations on design help to move charge carriers from the absorber layer to the
methodology, manufacturing, environmental impacts, and electrode more easily, which increases the stability and effi-
high precision measurement might lead to a notable discrep- ciency of PV devices. Several properties of PV devices, like as
ancy between simulation and experiment. light absorption, charge carrier recombination, and interlayer
contact resistance, can be inuenced by the thickness of the
ETL layer. Wider band gap smaller layers efficiently transport
3. Result and discussion nearly all incident photons to the Ba3NCl3 absorber layer,
3.1. Thickness optimization of the absorber and ETL layers improving light absorption in the cells. Despite the ETL layer
Fig. 2(a) illustrates how varying the depth of the absorber layer being thicker, the VOC remained nearly constant at 0.96 and
between 300 and 3000 nm affects the recommended devices' 1.03 V, respectively, with and without HTL. However, there was
capacity to maximize performance, while keeping other a modest fall in the JSC values for both the without HTL and with
parameters as stated in Table 1. Signicant increases in HTL groups, with declines of 38.2538 to 38.2285 mA cm−2 and
absorber layer thickness are seen in both carrier production 38.2611 to 38.2358 mA cm−2, respectively. The changing thick-
and recombination rates. With an increase in absorber thick- ness of the ETL layer has minimal impact on JSC as the layer
ness, the VOC of the without HTL group was nearly constant at remains within an optimal range as shown in Fig. 2(b), ensuring
0.9764–0.9777 V, whereas the with HTL group saw a modest efficient electron extraction and minimal recombination. As the
drop in VOC, from 1.10561–1.0296 V. However, because of ETL is neither too thin to cause leakage nor too thick to hinder
increased spectrum absorption,34 especially at longer wave- transport, JSC remains relatively stable. Proper ETL design
lengths, the JSC increases with larger absorber layers. JSC values maintains effective charge collection across varying thick-
have signicantly increased both with and without HTL: with nesses. Additionally, there was some variation in the FF values
HTL, they have increased from 32.337 to 38.877 mA cm−2, between without HTL (73.25% to 75.26%, respectively). At
while without HTL, they have increased from 32.331 to 38.868 74.78%, the FF for with HTL was essentially stable. The PCE for
mA cm−2. These differences between JSC and VOC indicate the absence of HTL increased slightly, from 27.43% to 28.13.
a tendency that is consistent with research from papers.35–37 The PCE for with HTL remained relatively consistent at 30.47%
The FF is relatively stable at 74.78% for with HTL and 73.27% as the thickness of the ETL layer grew. As a result of the ETL
for without HTL. For both with HTL and without HTL, PCE layer's thickness modications, PCE, JSC, FF, and VOC have not

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Fig. 2 The thickness variation effect of (a) absorber Ba3NCl3 and (b) ETL TiO2 layers on PV parameters of VOC, PCE, JSC, and FF.

signicantly altered, as shown in Fig. 2(b). This suggests that using CuI as HTL. When the Nt increases over 1012 cm−3, solar
there is no appreciable difference in the thickness of the ETL. In cell metrics exhibit a sharp decline.44 Specically, for the Al/
order to lower the cost of production, we have decided that FTO/TiO2/Ba3NCl3/CuI/Ni structure, the PCE, FF, JSC, and VOC
50 nm is the ideal thickness for the ETL layer. Because uctuate from 8.04 to 37.98%, 44.93 to 79.09%, 21.72 to 38.27
producing something that is practically thinner than 50 nm is mA cm−2, and 0.5024 to 1.2546 V, respectively, when the Nt and
nearly impossible. The output values of the suggested devices NA change from 1010 to 1017 cm−3 and 1012 to 1020 cm−3. As
from this work are compared to those from earlier works in Fig. 3(a) illustrates, a NA greater than 1017 cm−3 and a Nt less
Table 3. than 1012 cm−3 are needed to achieve the maximum VOC of
1.2546 V. In contrast, the VOC dramatically decreases to 0.502 V
when the Nt is greater than 1016 cm−3 and NA is lesser than 1015
3.2. Inuence of Ba3NCl3 absorber's bulk defect and
cm−3. According to Fig. 3(b), the Nt needs to be less than 1014
acceptor density variation on PV performance
cm−3 and the NA needs to be more than 1018 cm−3 in order to
Fig. 3 shows how variations in defect density (Nt) and acceptor get the maximum JSC value of 38.272 mA cm−2. As Fig. 3(c)
density (NA), which range from 1010 to 1017 cm−3 and 1012 to illustrates, when the absorber layer's NA is at least over 1018
1020 cm−3, respectively, affect the performance of solar cells

Table 3 A comparison between this work's PV parameters versus those from earlier studies

Structures VOC (V) JSC (mA cm−2) FF (%) PCE (%) Ref.

FTO/TiO2/Ba3NCl3 0.980 38.2534 73.27 27.48 This work

FTO/TiO2/Ba3NCl3/CuI 1.064 38.2609 74.78 30.47 This work
FTO/SnS2/Sr3SbI3 0.93 34.67 87.31 28.05 38
FTO/SnS2/Sr3PI3 0.92 34.65 34.65 28.15 39
FTO/SnS2/Ba3NCl3 0.94 38.26 79.91 28.81 18
Al/FTO/WS2/RbPbBr3/Au 0.8967 34.5466 79.23 24.56 40
FTO/SnS2/Sr3NCl3 1.24 16.79 86.44 18.11 18
CH3NH3PbI3/CuSCN 1.0 23.12 83.56 19.33 41
CIGS/CH3NH3PbI3 0.84 27.2 84 19.29 42
n-TiO2/i-CH3NH3SnBr3/p-NiO 0.80 31.88 84.89 21.66 43

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Fig. 3 Effects of Ba3NCl3 absorber acceptor and bulk defect density variations with HTL CuI on photovoltaic parameters; (a) VOC (b) JSC (c) FF and
(d) PCE.

cm−3 and the Nt is at or below 1012 cm−3, the FF peaks at 3.3. Impact of HTL CuI layer's bulk defect and acceptor
79.09%. Nevertheless, when this Nt is exceeded from 1016 density variation on PV performance
cm−3, FF lowers dramatically to 44.93%. Meanwhile, the
The doping level (NA) of hole transport layers (HTL) can
combination that produces the maximum PCE of more than
signicantly affect the efficiency of photovoltaic devices. A
37.998% falls at 1019 cm−3 in NA and a Nt of less than 1012
common method for improving conductivity and band align-
cm−3, as shown in Fig. 3(d). High-defect states accelerate
ment between the electrode and absorber layer is doping HTL.
carrier recombination, which lowers cell performance when Among other things, bandgap, conductivity, and carrier
they are put into the absorber layer.45,46 With HTL CuI, the concentration are all impacted by NA in PV devices. Fig. 4
ideal parameters to achieve the highest PCE of 30.47% are
displays the impact of acceptor density NA and bulk defect Nt in
a xed Ba3NCl3 absorber layer NA of 1018 cm−3 and a Nt of 1012
HTL CuI on the PV characteristics at 1010 to 1017 cm−3 and 1012
cm−3. The solar cell furthermore matched the following spec-
to 1020 cm−3. The PV characteristics with HTL CuI range from
ications: VOC of 1.0649 V, JSC of 38.2609 mA cm−2, and FF of
1.0647 to 1.0655 V, 38.260913 to 38.260939 mA cm−2, 74.7104 to
74.78%.
74.7880%, and 30.4357 to 30.4895%, respectively, with the

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Fig. 4 Effects of HTL CuI shallow acceptor NA and bulk defect density variations on photovoltaic parameters; (a) VOC (b) JSC (c) FF and (d) PCE.

variation of Nt and NA. However, CuI HTL produced the 3.4. Analysis of generation-recombination rate and carrier
maximum FF of 74.78, JSC of 38.397 mA cm−2, VOC of 1.0655 V, concentration
and PCE of 30.48%. To achieve cost-effective manufacturing Fig. 5(a) and (b) display the carrier production and recombi-
and high efficiency in practical applications, a Nt of 1012 and nation rates for the two scenarios with HTL and without HTL for
a NA level of 1018 cm−3 were selected for more research with HTL
different locations. An electron creates electron–hole pairs with
CuI. Variations in the defect density (Nt) in PV devices' HTL layer
a hole remaining in the valence band (VB) when it moves from
can cause recombination, obstruct charge carrier passage, and
the VB to the conduction band (CB) during carrier creation. This
jeopardize the stability of the device. Non-uniform fault distri-
leads to the release of electrons and holes, which increases
bution throughout the HTL can affect optical properties that
carrier synthesis in PSCs. Surprisingly, the generation rate with
affect photon absorption and lead to spatial variations in device
HTL is the lowest at 0.1 mm, whereas the rate without HTL is
performance. Ensuring uniformity in the HTL layer and around 1.03 mm. This difference can be explained by the fact
decreasing fault density are the primary ways to optimize PV that certain places absorb photons at higher rates than others.
efficiency and dependability.
Eqn (6) makes it easier to nd G(x), and the Nphot (l, x) SCAPS-

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Fig. 5 (a) The rate of total generation; (b) the rate of recombination; (c) the concentration of hole; and (d) the concentration of electron carrier
with and without HTL.

1D model uses the incoming photon ux to measure the crea- Moreover, the defect state of every layer affects the recombina-
tion of electron–hole pairs. tion process in PSCs. In particular, more electrons from the
conduction band pass over the energy barrier and pair with
G(l, x) = a(l, x)$Nphot(l, x) (6) holes in the valence band.
As such, the energy levels related to this transition have an
impact on the kinetics of electron–hole recombination. The
Recombination occurs in photovoltaic systems when elec- differences in the thickness of the Ba3NCl3 absorber layer with
trons and holes mix in the conduction band. Recombination and without HTL, as well as how they impact the concentrations
rates in precisely designed and optimized PSCs are highly of electron and hole carriers, are depicted in Fig. 5(c) and (d).
dependent on the density and lifespan of these charge carriers. The varying absorber concentrations result in different

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densities of states (DOS) inside the valence bands, which in turn increasing defect density starting at 109 cm−2, PV metrics
affect the hole concentration in the Ba3NCl3 absorber. It's including PCE, FF, JSC, and VOC are shown in Fig. 6 drastically
interesting to note that the former is more prevalent when decline at the with HTL CuI/Ba3NCl3 and without HTL
comparing the concentrations of electrons and holes.47,48 This Ba3NCl3/TiO2 interface, going from 30.48 to 18.70% and 27.48
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study shows that employing CuI as HTL in combination with to 15.64%, 74.78 to 63.71% and 73.27 to 56.40%, 38.26 to 35.47
Ba3NCl3 based on barium nitride chloride decreases electron– mA cm−2 and 38.25 to 34.24 mA cm−2, and 1.0654 to 0.8278 V
hole recombination and enhances carrier generation, hence and 0.9804 to 0.809 V, respectively. When interface faults exist,
increasing the absorber materials' effectiveness. These series resistance can increase signicantly.49,50 However, this
advancements may lead to the creation of high-performance resistance has very little effect on JSC, which leads to nearly
PSCs. constant JSC at all three interfaces with varying defect
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concentrations. The decline in performance is caused by the

3.5. Analysis of interface defect density on PV performance increased interface carrier recombination rate when defect
density rises.51–53 Therefore, it is suggested that interface
The inuence of defect interface states on the output param- defects at the Ba3NCl3/TiO2 and CuI/Ba3NCl3 layers have
eters is comparable to that of bulk defects. Fig. 6 illustrates a major role in determining the performance characteristics of
how interfacial imperfections at with HTL CuI/Ba3NCl3 and PV devices.54,55
without HTL Ba3NCl3/TiO2 impact the PV characteristics of
a newly designed Ba3NCl3-absorber based PSC. Reduced
interface defects are essential for optimizing solar cell 3.6. Optimized J–V and QE characteristics
performance through careful material engineering and inter- There is a lot of promise for Ba3NCl3 as an absorber layer in
face passivation. Lattice mismatch, thermal expansion differ- solar cells. The quantum efficiency (Q-E) and current–voltage (J–
ences, chemical reactions, and grain boundaries are common V) properties of the solar cell can be signicantly impacted by
sources of interface defect densities in an Al/FTO/TiO2/ the thickness of the Ba3NCl3 absorber layer. Increased JSC is
Ba3NCl3/CuI/Ni solar cell structure, which impact its efficiency frequently the result of increased photocurrent and light
as recombination centers for charge carriers. The analysis and absorption from a bigger Ba3NCl3 absorber layer. But a bigger
measurement of these defects is done using techniques such absorber layer might also result in higher recombination losses,
as capacitance. which would lower the FF and VOC and eventually lower effi-
The concentration of interface faults was varied in this ciency. Recent research indicates that the doping level, pro-
simulated investigation from 109 to 1016 cm−2 while main- cessing technique, and device design all affect the ideal
taining the same values for all other parameters. With thickness of the Ba3NCl3 absorber for the fabrication of high-
efficiency solar cells.56,57 The J–V characteristics and QE prop-
erties are critical indicators of solar cell performance.58 The
current density (J) when the voltage (V) across the solar cell is
zero is called short-circuit current density (JSC). A higher JSC
indicates efficient light absorption and charge carrier collec-
tion. VOC is the voltage (V) when the current (J) is zero. VOC is
inuenced by the material's bandgap and the recombination of
charge carriers. QE is the ratio of the number of charge carriers
collected by the solar cell to the number of photons incident on
the cell at a given wavelength. A higher QE indicates better
photon-to-electron conversion efficiency. In some cases,
a lighter Ba3NCl3 absorber layer might increase charge carrier
collection and decrease recombination losses to reach better
efficiency. Because of its impact on photocurrent output and
photon absorption efficiency, the thickness of the Ba3NCl3
absorption layer can affect Q-E. Longer wavelength Q-E is
greater because more photons can be absorbed by the thicker
Ba3NCl3 absorber layer.
On the other hand, if the absorber layer is too thick, light
may be absorbed too deeply, which would reduce Q-E and
charge carrier collecting efficiency. Fig. 9a and b display the J–V
and Q-E characteristics variation with CuI HTL for the variation
of absorber thickness. The optimised congurations' PCE
reached its highest point at 30.47% CuI HTL, with a VOC
1.0649 V, a FF of 74.78%, and JSC of 38.2609 mA cm−2. The
Fig. 6 Defect impact on PV parameters at the Ba3NCl3/TiO2 and CuI/ optimised structure's current density zeroes out at 1.06 V with
Ba3NCl3 interfaces. CuI HTL, which is remarkable. It is signicant to remember that

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Fig. 7 Impact of the absorber layer's (a and b) thickness and (c and d) doping concentration on the J–V and QE properties.

earlier research has demonstrated a consistent drop in current doping concentration had a signicant effect on the total
density as voltage increases, as Fig. 7a and c shows.59,60 The conversion efficiency.61
wavelength range covered by the QE proles from 300–1100 nm.
For with HTL, the QE begins at around 100% and gradually
decreases to 0% as the wavelength approaches 1040 nm. This 3.7. Effect of temperature
drop in QE is consistent with the J–V characteristics results. A comprehensive numerical study that looks at the effects of
The effect of the Ba3NCl3 absorber layer doping concentra- changing the temperature from 275 to 475 K on PV properties
tion on the J–V and QE spectra of the corresponding solar cells is presented in Fig. 8. Critical metrics such as PCE, VOC, JSC,
is seen in Fig. 7c and d, respectively. When the hole doping level and FF have consistently been demonstrated to have higher
surpasses 1018 cm−3, the response of QE signicantly decreases values in produced PSCs with Hole Transport Layer (HTL) than
in both absorber designs, further revealing the recombination in PSCs without HTL over the complete temperature range.
of the photogenerated carrier as predicted by a rise in the The production and recombination of carriers exhibit
recombination of free carrier charges inside the bulk. In the a constant rate over the temperature range of 275 to 475 K in
absorber layer, the lower energy (longer wavelength) photons this graph. The estimated PCE for the baseline structure
are absorbed signicantly. As a result, it was shown that the without HTL spans from 27.55 to 22.14% for the variation of

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increase in reverse saturation current and a decrease in PCE

and VOC.62
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3.8. The effect of the resistances on the PV performance of

the proposed solar cell
Using SCAPS-1D soware, the impact of the series (Rs) and
shunt resistances (Rsh) on the solar device is examined. The
circuit terminal resistance, the bulk resistance, and the front
and rear metallic contact resistance combine to produce the
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solar cell's Rs.63 The main result of the series resistance is to

reduce the ll factor, which means that a 100% FF is
unachievable. To improve efficiency, lower series and greater
shunt resistances must be reached. The resistance values have
an impact on JSC and VOC as well. The value of Rs is changed
using SCAPS-1D to see how it affects the performance of the
suggested and conventional solar cells. While the shunt resis-
tance (Rsh) is set at 105 U cm2, the value of Rs can vary from 1 to
10 U cm2.
As widely noted in the previous literature,64 Fig. 9(a) shows
the impact of varying Rs on the proposed cell, including the
without HTL and with CuI HTL layer. It is evident from this
Fig. 8 Effect of temperature change on PV solar cell. that raising Rs considerably reduces the solar cell's efficiency.
The efficiency decreased from 26.12 to 15.16% and from 29.10
to 18.87% when Rs were changed within the specied range,
temperature from 275 K to 475 K, respectively, and ranges from according to these data. The value of Rsh is now changed from
31.31% to 28.17% with CuI HTL. Temperature can accelerate 102 to 1010 U cm2 aer the series resistance, Rs, is xed at 0.5
electron recombination between the valence and conduction U cm2. The results of varying the cell's Rsh value as previously
bands in some PSC congurations, which can result in an described are shown in Fig. 9(b), which also demonstrates

Fig. 9 The impact of varying series and shunt (a and b) without HTL and with HTL CuI layers on PV solar cell.

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that the efficiency of the suggested solar cell rises as Rsh PCE Power conversion efficiency
grows. The efficiency increases with raising the Rsh value of BMC Back metal contact
the proposed solar cell, which includes the without HTL and Q-E Quantum efficiency
with CuI HTL layer, from 21.55 to 26.80% to 23.35 to 29.79%. ND Shallow uniform donor density
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NA Shallow uniform acceptor density

4. Conclusion mn Electron mobility
Rsh Shunt resistances
Using SCAPS-1D, the performance of a novel heterostructure
including Al/FTO/TiO2/Ba3NCl3/CuI/Ni in solar devices was
examined and assessed. Computational simulations were used
Ethical statement
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to evaluate key parameters of Ba3NCl3-based solar cells with

TiO2 serving as the electron transport layer (ETL) and with or
All the authors declare that the manuscript does not have
without CuI-based hole transport layer (HTL). When comparing
studies on human subjects, human data or tissue, or animals.
this new design to the conventional structure, VOC and PCE
showed signicant improvements. It was looked at how
different gadget features affected solar cell performance. The Data availability
optimal congurations were determined to be the absorber
Data will be made available on reasonable request.
thickness of 1000 nm and the doping concentration of 1018
cm−3, the HTL CuI thickness of 50 nm, and the TiO2 ETL
thickness of 50 nm. There are four different PV values for the Author contributions
proposed Ba3NCl3-based heterojunction with CuI HTL: 30.47% Avijit Ghosh: conceptualization, methodology, soware, vali-
for PCE, 1.0649 V for VOC, 38.2609 mA cm−2 for JSC, and 74.78% dation, formal analysis, visualization, investigation, data cura-
for FF. These ndings show that the Al/FTO/TiO2/Ba3NCl3/CuI/ tion, supervision, writing—original dra, and review and
Ni design has the potential to enable the production of high- editing. Abdullah Al Hossain Newaz, Abdullah AL Baki, Nasser
efficiency solar cells by the solar cell industry. On the other S. Awwad, and Hala A. Ibrahium: methodology, soware, vali-
hand, Ba3NCl3-based photovoltaic cells are limited by assump- dation, formal analysis, data curation, writing—original dra,
tions derived from simulations that do not fully capture the and review and editing. Mohammad Shakhawat Hossain, and
complexities of real-world systems. Processing challenges and Md Muminur Rahman Sonic, Md Saiful Islam, and Md Khale-
potential stability and efficiency issues make it challenging to dur Rahman: soware, validation, formal analysis, writing—
implement recommended solar cell congurations. Obtaining original dra, and review and editing.
consistent and dependable device performance is also a signif-
icant barrier to scaling up production. Ultimately, overcoming
these limitations necessitates comprehensive understanding as
Conflicts of interest
well as innovative solutions in the domains of material science The authors have no conicts of interest.
and device engineering.
Acknowledgements
Abbreviations
The authors extend their appreciation to the Deanship of
Research and Graduate Studies at King Khalid University for
HTL Hole transport layer funding this work under grant number RGP2/148/45.
ETL Electron transport layer
PSC Perovskite solar cell
VOC Open voltage current References
FF Fill factor
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